2,3,5-trimethylhexane-1-thiol

C9H20S — CID 56980634

IUPAC2,3,5-trimethylhexane-1-thiol
SMILESCC(C)CC(C)C(C)CS
InChIInChI=1S/C9H20S/c1-7(2)5-8(3)9(4)6-10/h7-10H,5-6H2,1-4H3
InChIKeyZKNMUYCRVHQZIE-UHFFFAOYSA-N
MW160.33 g/mol
LogP3.23
Rot. Bonds4

About 2,3,5-trimethylhexane-1-thiol

2,3,5-trimethylhexane-1-thiol (PubChem CID 56980634) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is 2,3,5-trimethylhexane-1-thiol.

Molecular Properties

Compound Name2,3,5-trimethylhexane-1-thiol
PubChem CID56980634
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Name2,3,5-trimethylhexane-1-thiol
SMILESCC(C)CC(C)C(C)CS
InChIInChI=1S/C9H20S/c1-7(2)5-8(3)9(4)6-10/h7-10H,5-6H2,1-4H3
InChIKeyZKNMUYCRVHQZIE-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylpentane
CID 157050020
1-chloro-2,3,5-trimethylhexane
CID 130519679
2,4-dimethylpentane;methane
CID 159476318
2,3-dimethylbutane-1-thiol
CID 19937219
5,6,8-trimethylnonane-3-thiol
CID 166732806
alumane;2,4,5-trimethylheptane
CID 174508217
ethane;2,4,5-trimethylheptane
CID 142268679
acetylene;2,4-dimethylpentane
CID 167651238
2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one
CID 162170254
2,4,5,6,8,9,10,12-octamethyltridecane
CID 159934910
2,4,5,8,10-pentamethylundecane
CID 123878114
3,4,6-trimethylheptan-1-ol
CID 139847668

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylhexane-1-thiol?
The IUPAC name of 2,3,5-trimethylhexane-1-thiol (CID 56980634) is 2,3,5-trimethylhexane-1-thiol.
What is the SMILES notation for 2,3,5-trimethylhexane-1-thiol?
The canonical SMILES for 2,3,5-trimethylhexane-1-thiol is CC(C)CC(C)C(C)CS.
What is the InChIKey of 2,3,5-trimethylhexane-1-thiol?
The InChIKey is ZKNMUYCRVHQZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S/c1-7(2)5-8(3)9(4)6-10/h7-10H,5-6H2,1-4H3.
What are the key properties of 2,3,5-trimethylhexane-1-thiol?
2,3,5-trimethylhexane-1-thiol has a molecular weight of 160.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylhexane-1-thiol is sourced from PubChem (CID 56980634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).