7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol

C14H31NS3 — CID 167190003

IUPAC7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol
SMILESCC(CS)CCC(S)C(C)CSCC(N)C(C)C
InChIInChI=1S/C14H31NS3/c1-10(2)13(15)9-18-8-12(4)14(17)6-5-11(3)7-16/h10-14,16-17H,5-9,15H2,1-4H3
InChIKeyLRXCUAFSQZOSCR-UHFFFAOYSA-N
MW309.61 g/mol
LogP3.98
Rot. Bonds10

About 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol

7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol (PubChem CID 167190003) has the molecular formula C14H31NS3 and a molecular weight of 309.61 g/mol. Its IUPAC name is 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol.

Molecular Properties

Compound Name7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol
PubChem CID167190003
Molecular FormulaC14H31NS3
Molecular Weight309.61 g/mol
Exact Mass309.16
IUPAC Name7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol
SMILESCC(CS)CCC(S)C(C)CSCC(N)C(C)C
InChIInChI=1S/C14H31NS3/c1-10(2)13(15)9-18-8-12(4)14(17)6-5-11(3)7-16/h10-14,16-17H,5-9,15H2,1-4H3
InChIKeyLRXCUAFSQZOSCR-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 53.98
H-Bond Donors ≤ 53
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 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol?
The IUPAC name of 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol (CID 167190003) is 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol.
What is the SMILES notation for 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol?
The canonical SMILES for 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol is CC(CS)CCC(S)C(C)CSCC(N)C(C)C.
What is the InChIKey of 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol?
The InChIKey is LRXCUAFSQZOSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS3/c1-10(2)13(15)9-18-8-12(4)14(17)6-5-11(3)7-16/h10-14,16-17H,5-9,15H2,1-4H3.
What are the key properties of 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol?
7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol has a molecular weight of 309.61 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3-methylbutyl)sulfanyl-2,6-dimethylheptane-1,5-dithiol is sourced from PubChem (CID 167190003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).