(2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate

C9H17NO2S2 — CID 90918290

IUPAC(2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate
SMILESCC1CCCC(OC(=O)N(S)S)C1C
InChIInChI=1S/C9H17NO2S2/c1-6-4-3-5-8(7(6)2)12-9(11)10(13)14/h6-8,13-14H,3-5H2,1-2H3
InChIKeyMARLBPRKZKUDOH-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.94
Rot. Bonds1

About (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate

(2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate (PubChem CID 90918290) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Name(2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate
PubChem CID90918290
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name(2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate
SMILESCC1CCCC(OC(=O)N(S)S)C1C
InChIInChI=1S/C9H17NO2S2/c1-6-4-3-5-8(7(6)2)12-9(11)10(13)14/h6-8,13-14H,3-5H2,1-2H3
InChIKeyMARLBPRKZKUDOH-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate?
The IUPAC name of (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate (CID 90918290) is (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate?
The canonical SMILES for (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate is CC1CCCC(OC(=O)N(S)S)C1C.
What is the InChIKey of (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate?
The InChIKey is MARLBPRKZKUDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-6-4-3-5-8(7(6)2)12-9(11)10(13)14/h6-8,13-14H,3-5H2,1-2H3.
What are the key properties of (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate?
(2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate has a molecular weight of 235.37 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylcyclohexyl) N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 90918290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).