2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate

C17H31NS2 — CID 88695054

IUPAC2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate
SMILESS=C(NCCC1CCCCC1)SCCC1CCCCC1
InChIInChI=1S/C17H31NS2/c19-17(18-13-11-15-7-3-1-4-8-15)20-14-12-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,19)
InChIKeyWMSPPPFDCBTYFP-UHFFFAOYSA-N
MW313.58 g/mol
LogP5.53
Rot. Bonds6

About 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate

2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate (PubChem CID 88695054) has the molecular formula C17H31NS2 and a molecular weight of 313.58 g/mol. Its IUPAC name is 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate.

Molecular Properties

Compound Name2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate
PubChem CID88695054
Molecular FormulaC17H31NS2
Molecular Weight313.58 g/mol
Exact Mass313.19
IUPAC Name2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate
SMILESS=C(NCCC1CCCCC1)SCCC1CCCCC1
InChIInChI=1S/C17H31NS2/c19-17(18-13-11-15-7-3-1-4-8-15)20-14-12-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,19)
InChIKeyWMSPPPFDCBTYFP-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate?
The IUPAC name of 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate (CID 88695054) is 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate.
What is the SMILES notation for 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate?
The canonical SMILES for 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate is S=C(NCCC1CCCCC1)SCCC1CCCCC1.
What is the InChIKey of 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate?
The InChIKey is WMSPPPFDCBTYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NS2/c19-17(18-13-11-15-7-3-1-4-8-15)20-14-12-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,19).
What are the key properties of 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate?
2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate has a molecular weight of 313.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate is sourced from PubChem (CID 88695054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).