2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C16H21NO3S — CID 74577197

IUPAC2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCC2CC2)C2COC(O2)C1Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2
InChIKeyRHZAVNISDMVYNF-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.63
Rot. Bonds5

About 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74577197) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74577197
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCC2CC2)C2COC(O2)C1Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2
InChIKeyRHZAVNISDMVYNF-UHFFFAOYSA-N
XLogP1.63
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3S,4R,5R)-2-(Benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-OL
CID 25314372
1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314408
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314430
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea
CID 25314446
(1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960349
(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314403
(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960352
(1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 171662163
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314399
2-[(4-Fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419435
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162796177
(2S,3R,4S,5S,6R)-2-methoxy-6-[(3-phenylsulfanylpropylamino)methyl]oxane-3,4,5-triol
CID 139658833

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74577197) is 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCC2CC2)C2COC(O2)C1Sc1ccccc1.
What is the InChIKey of 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is RHZAVNISDMVYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2.
What are the key properties of 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 307.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74577197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).