(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C14H11ClF2N4O4S — CID 6553785

IUPAC(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C14H11ClF2N4O4S/c15-14(16,17)25-8-3-1-7(2-4-8)20-13(26)21(19-18-20)9-5-10(22)12-23-6-11(9)24-12/h1-4,9,11-12H,5-6H2/t9-,11-,12-/m1/s1
InChIKeyKMALVPFANQZSFI-YUSALJHKSA-N
MW404.78 g/mol
LogP2.22
Rot. Bonds4

About (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 6553785) has the molecular formula C14H11ClF2N4O4S and a molecular weight of 404.78 g/mol. Its IUPAC name is (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID6553785
Molecular FormulaC14H11ClF2N4O4S
Molecular Weight404.78 g/mol
Exact Mass404.02
IUPAC Name(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C14H11ClF2N4O4S/c15-14(16,17)25-8-3-1-7(2-4-8)20-13(26)21(19-18-20)9-5-10(22)12-23-6-11(9)24-12/h1-4,9,11-12H,5-6H2/t9-,11-,12-/m1/s1
InChIKeyKMALVPFANQZSFI-YUSALJHKSA-N
XLogP2.22
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11895991
methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate
CID 11894084
(1S,2S,5R)-2-[4-[2-[4-[(1R,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98063206
2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 133269092
(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98226083
(1R,2R,5S)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11881421
2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3948349
[[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 4999824
(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1264042
(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548509
(1R,2S,5S)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11881708
(1S,2R,5R)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548703

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 6553785) is (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is KMALVPFANQZSFI-YUSALJHKSA-N. The full InChI is InChI=1S/C14H11ClF2N4O4S/c15-14(16,17)25-8-3-1-7(2-4-8)20-13(26)21(19-18-20)9-5-10(22)12-23-6-11(9)24-12/h1-4,9,11-12H,5-6H2/t9-,11-,12-/m1/s1.
What are the key properties of (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 404.78 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 6553785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).