3,7-dimethyloctane-2,3,6-trithiol

C10H22S3 — CID 153308988

IUPAC3,7-dimethyloctane-2,3,6-trithiol
SMILESCC(C)C(S)CCC(C)(S)C(C)S
InChIInChI=1S/C10H22S3/c1-7(2)9(12)5-6-10(4,13)8(3)11/h7-9,11-13H,5-6H2,1-4H3
InChIKeyLBIPMFDMWOCPLA-UHFFFAOYSA-N
MW238.49 g/mol
LogP3.73
Rot. Bonds5

About 3,7-dimethyloctane-2,3,6-trithiol

3,7-dimethyloctane-2,3,6-trithiol (PubChem CID 153308988) has the molecular formula C10H22S3 and a molecular weight of 238.49 g/mol. Its IUPAC name is 3,7-dimethyloctane-2,3,6-trithiol.

Molecular Properties

Compound Name3,7-dimethyloctane-2,3,6-trithiol
PubChem CID153308988
Molecular FormulaC10H22S3
Molecular Weight238.49 g/mol
Exact Mass238.09
IUPAC Name3,7-dimethyloctane-2,3,6-trithiol
SMILESCC(C)C(S)CCC(C)(S)C(C)S
InChIInChI=1S/C10H22S3/c1-7(2)9(12)5-6-10(4,13)8(3)11/h7-9,11-13H,5-6H2,1-4H3
InChIKeyLBIPMFDMWOCPLA-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutane-1,2,3-trithiol
CID 20568486
2,8-dimethylnonane-3,7-dithiol
CID 57231773
5-methyl-4-sulfanylhexanenitrile
CID 134606698
3,6-dimethyl-3-propan-2-ylheptane-2-thiol
CID 174347496
3-methyl-3-propylhexane-2-thiol
CID 123142515
4-[di(propan-2-yl)amino]-2-sulfanylbutan-2-ol
CID 154350594
2-[propan-2-yl(sulfanyl)amino]propane-2-thiol
CID 175552252
6-amino-2-methylheptane-2-thiol
CID 21432614
5,5-dimethyl-2-propan-2-ylhexan-1-ol
CID 66057517
2-sulfanylpropane-1,1,1-triol
CID 140982540
2,2-dimethylpropane-1,1-dithiol;ethane
CID 163890035
methane;2,2,6-trimethyl-5-propan-2-ylheptane
CID 160668864

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctane-2,3,6-trithiol?
The IUPAC name of 3,7-dimethyloctane-2,3,6-trithiol (CID 153308988) is 3,7-dimethyloctane-2,3,6-trithiol.
What is the SMILES notation for 3,7-dimethyloctane-2,3,6-trithiol?
The canonical SMILES for 3,7-dimethyloctane-2,3,6-trithiol is CC(C)C(S)CCC(C)(S)C(C)S.
What is the InChIKey of 3,7-dimethyloctane-2,3,6-trithiol?
The InChIKey is LBIPMFDMWOCPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S3/c1-7(2)9(12)5-6-10(4,13)8(3)11/h7-9,11-13H,5-6H2,1-4H3.
What are the key properties of 3,7-dimethyloctane-2,3,6-trithiol?
3,7-dimethyloctane-2,3,6-trithiol has a molecular weight of 238.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctane-2,3,6-trithiol is sourced from PubChem (CID 153308988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).