cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide

C18H25NO2S — CID 165138201

IUPACcis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@H]1C[C@@H]1CSCc1ccccc1
InChIInChI=1S/C18H25NO2S/c20-16-8-6-15(7-9-16)19-18(21)17-10-14(17)12-22-11-13-4-2-1-3-5-13/h1-5,14-17,20H,6-12H2,(H,19,21)/t14-,15?,16?,17+/m1/s1
InChIKeyVOKPMSXJHLIOKR-VXLLPVPCSA-N
MW319.47 g/mol
LogP2.98
Rot. Bonds6

About cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide

cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide (PubChem CID 165138201) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide
PubChem CID165138201
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Namecis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@H]1C[C@@H]1CSCc1ccccc1
InChIInChI=1S/C18H25NO2S/c20-16-8-6-15(7-9-16)19-18(21)17-10-14(17)12-22-11-13-4-2-1-3-5-13/h1-5,14-17,20H,6-12H2,(H,19,21)/t14-,15?,16?,17+/m1/s1
InChIKeyVOKPMSXJHLIOKR-VXLLPVPCSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide (CID 165138201) is cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide is O=C(NC1CCC(O)CC1)[C@H]1C[C@@H]1CSCc1ccccc1.
What is the InChIKey of cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide?
The InChIKey is VOKPMSXJHLIOKR-VXLLPVPCSA-N. The full InChI is InChI=1S/C18H25NO2S/c20-16-8-6-15(7-9-16)19-18(21)17-10-14(17)12-22-11-13-4-2-1-3-5-13/h1-5,14-17,20H,6-12H2,(H,19,21)/t14-,15?,16?,17+/m1/s1.
What are the key properties of cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide?
cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165138201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).