ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide

C19H39NOS — CID 143777845

IUPACethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide
SMILESCC.CC.CC.CC1CCCC(NS(=O)C2=CCCC=C2)C1
InChIInChI=1S/C13H21NOS.3C2H6/c1-11-6-5-7-12(10-11)14-16(15)13-8-3-2-4-9-13;3*1-2/h3,8-9,11-12,14H,2,4-7,10H2,1H3;3*1-2H3
InChIKeyDEOCIHDNWXVTSQ-UHFFFAOYSA-N
MW329.59 g/mol
LogP6.13
Rot. Bonds3

About ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide

ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide (PubChem CID 143777845) has the molecular formula C19H39NOS and a molecular weight of 329.59 g/mol. Its IUPAC name is ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide.

Molecular Properties

Compound Nameethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide
PubChem CID143777845
Molecular FormulaC19H39NOS
Molecular Weight329.59 g/mol
Exact Mass329.28
IUPAC Nameethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide
SMILESCC.CC.CC.CC1CCCC(NS(=O)C2=CCCC=C2)C1
InChIInChI=1S/C13H21NOS.3C2H6/c1-11-6-5-7-12(10-11)14-16(15)13-8-3-2-4-9-13;3*1-2/h3,8-9,11-12,14H,2,4-7,10H2,1H3;3*1-2H3
InChIKeyDEOCIHDNWXVTSQ-UHFFFAOYSA-N
XLogP6.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide?
The IUPAC name of ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide (CID 143777845) is ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide.
What is the SMILES notation for ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide?
The canonical SMILES for ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide is CC.CC.CC.CC1CCCC(NS(=O)C2=CCCC=C2)C1.
What is the InChIKey of ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide?
The InChIKey is DEOCIHDNWXVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS.3C2H6/c1-11-6-5-7-12(10-11)14-16(15)13-8-3-2-4-9-13;3*1-2/h3,8-9,11-12,14H,2,4-7,10H2,1H3;3*1-2H3.
What are the key properties of ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide?
ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide has a molecular weight of 329.59 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfinamide is sourced from PubChem (CID 143777845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).