S-[(4-chlorophenyl)methyl] azepane-1-carbothioate

C14H18ClNOS — CID 21482006

IUPACS-[(4-chlorophenyl)methyl] azepane-1-carbothioate
SMILESO=C(SCc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C14H18ClNOS/c15-13-7-5-12(6-8-13)11-18-14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2
InChIKeySCMRGTLCYMDABB-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.57
Rot. Bonds2

About S-[(4-chlorophenyl)methyl] azepane-1-carbothioate

S-[(4-chlorophenyl)methyl] azepane-1-carbothioate (PubChem CID 21482006) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is S-[(4-chlorophenyl)methyl] azepane-1-carbothioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)methyl] azepane-1-carbothioate
PubChem CID21482006
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC NameS-[(4-chlorophenyl)methyl] azepane-1-carbothioate
SMILESO=C(SCc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C14H18ClNOS/c15-13-7-5-12(6-8-13)11-18-14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2
InChIKeySCMRGTLCYMDABB-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-ethylphenyl)methyl] azepane-1-carbothioate
CID 21429864
S-[(4-chlorophenyl)methyl] chloromethanethioate
CID 57244633
S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
CID 22220111
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
5-(4-chlorophenyl)-1-piperidin-1-ylpentan-1-one
CID 56982056
[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 55989288
S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate
CID 11141226
(2-oxo-2-piperidin-1-ylethyl) 2-(4-chlorophenyl)acetate
CID 23738201
S-(2-aminoethyl) piperidine-1-carbothioate
CID 19851804
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370
3-[2-(4-chlorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013807

Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)methyl] azepane-1-carbothioate?
The IUPAC name of S-[(4-chlorophenyl)methyl] azepane-1-carbothioate (CID 21482006) is S-[(4-chlorophenyl)methyl] azepane-1-carbothioate.
What is the SMILES notation for S-[(4-chlorophenyl)methyl] azepane-1-carbothioate?
The canonical SMILES for S-[(4-chlorophenyl)methyl] azepane-1-carbothioate is O=C(SCc1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of S-[(4-chlorophenyl)methyl] azepane-1-carbothioate?
The InChIKey is SCMRGTLCYMDABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c15-13-7-5-12(6-8-13)11-18-14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2.
What are the key properties of S-[(4-chlorophenyl)methyl] azepane-1-carbothioate?
S-[(4-chlorophenyl)methyl] azepane-1-carbothioate has a molecular weight of 283.82 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)methyl] azepane-1-carbothioate is sourced from PubChem (CID 21482006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).