4-methylpentane-1,1-dithiol

C6H14S2 — CID 56991660

IUPAC4-methylpentane-1,1-dithiol
SMILESCC(C)CCC(S)S
InChIInChI=1S/C6H14S2/c1-5(2)3-4-6(7)8/h5-8H,3-4H2,1-2H3
InChIKeyVJKFYVHIPDTYQS-UHFFFAOYSA-N
MW150.31 g/mol
LogP2.61
Rot. Bonds3

About 4-methylpentane-1,1-dithiol

4-methylpentane-1,1-dithiol (PubChem CID 56991660) has the molecular formula C6H14S2 and a molecular weight of 150.31 g/mol. Its IUPAC name is 4-methylpentane-1,1-dithiol.

Molecular Properties

Compound Name4-methylpentane-1,1-dithiol
PubChem CID56991660
Molecular FormulaC6H14S2
Molecular Weight150.31 g/mol
Exact Mass150.05
IUPAC Name4-methylpentane-1,1-dithiol
SMILESCC(C)CCC(S)S
InChIInChI=1S/C6H14S2/c1-5(2)3-4-6(7)8/h5-8H,3-4H2,1-2H3
InChIKeyVJKFYVHIPDTYQS-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-methylhexane-2-thiol
CID 43124113
2,8-dimethyl-5-(3-methylbutyl)nonane
CID 57230829
2,9-dimethyl-5,6-bis(3-methylbutyl)decane
CID 139994880
2,5-dimethylhexane;2,4-dimethylpentane;2-methylpropane
CID 158252913
(Z)-but-2-ene;2,5-dimethylhexane
CID 144935211
1-deuterio-2,5-dimethylhexane
CID 175772271
CID 59806480
CID 59806480
2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
CID 160891186
2-bromo-5-methylhexane
CID 15716192
2,8-dimethylnonan-5-amine
CID 15030000
aluminum tris(5-methylhexan-2-olate)
CID 158791048
4-methylpentane-1,1-diamine;dihydrochloride
CID 87818690

Frequently Asked Questions

What is the IUPAC name of 4-methylpentane-1,1-dithiol?
The IUPAC name of 4-methylpentane-1,1-dithiol (CID 56991660) is 4-methylpentane-1,1-dithiol.
What is the SMILES notation for 4-methylpentane-1,1-dithiol?
The canonical SMILES for 4-methylpentane-1,1-dithiol is CC(C)CCC(S)S.
What is the InChIKey of 4-methylpentane-1,1-dithiol?
The InChIKey is VJKFYVHIPDTYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2/c1-5(2)3-4-6(7)8/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-methylpentane-1,1-dithiol?
4-methylpentane-1,1-dithiol has a molecular weight of 150.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentane-1,1-dithiol is sourced from PubChem (CID 56991660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).