2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol

C12H26S2 — CID 173297308

IUPAC2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol
SMILESCCC(C)(CC)SC(S)(CC)C(C)C
InChIInChI=1S/C12H26S2/c1-7-11(6,8-2)14-12(13,9-3)10(4)5/h10,13H,7-9H2,1-6H3
InChIKeyUARJCDWXSODHKN-UHFFFAOYSA-N
MW234.47 g/mol
LogP4.99
Rot. Bonds6

About 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol

2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol (PubChem CID 173297308) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol.

Molecular Properties

Compound Name2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol
PubChem CID173297308
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol
SMILESCCC(C)(CC)SC(S)(CC)C(C)C
InChIInChI=1S/C12H26S2/c1-7-11(6,8-2)14-12(13,9-3)10(4)5/h10,13H,7-9H2,1-6H3
InChIKeyUARJCDWXSODHKN-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-diethyl-2-methylpentane;ethane
CID 163394660
2,3-dimethylpentane-2-thiol
CID 90985123
2-methylsulfanylbutane-2-thiol
CID 89333098
3-bromo-2,3-dimethylpentane
CID 54167618
3,3,4,5,5-pentamethyl-4-propan-2-ylheptane
CID 91186540
3-ethyl-3-methoxy-2-methylpentane
CID 23384914
2-ethyl-2,3-dimethylpentane-1-thiol
CID 123266767
3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol
CID 123759688
2-methyl-N-propan-2-yl-2-sulfanylbutanamide
CID 176964784
3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate
CID 154930670
2,2-dimethylbutane;propane;2,3,3-trimethylpentane
CID 91438439
1-fluoro-2-[(1-fluoro-2-methylbutan-2-yl)disulfanyl]-2-methylbutane
CID 87130255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol?
The IUPAC name of 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol (CID 173297308) is 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol.
What is the SMILES notation for 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol?
The canonical SMILES for 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol is CCC(C)(CC)SC(S)(CC)C(C)C.
What is the InChIKey of 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol?
The InChIKey is UARJCDWXSODHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S2/c1-7-11(6,8-2)14-12(13,9-3)10(4)5/h10,13H,7-9H2,1-6H3.
What are the key properties of 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol?
2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol has a molecular weight of 234.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol is sourced from PubChem (CID 173297308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).