3-methyl-3-propylhexane-2-thiol

C10H22S — CID 123142515

IUPAC3-methyl-3-propylhexane-2-thiol
SMILESCCCC(C)(CCC)C(C)S
InChIInChI=1S/C10H22S/c1-5-7-10(4,8-6-2)9(3)11/h9,11H,5-8H2,1-4H3
InChIKeyOYPASHKDADAZBX-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.91
Rot. Bonds5

About 3-methyl-3-propylhexane-2-thiol

3-methyl-3-propylhexane-2-thiol (PubChem CID 123142515) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 3-methyl-3-propylhexane-2-thiol.

Molecular Properties

Compound Name3-methyl-3-propylhexane-2-thiol
PubChem CID123142515
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name3-methyl-3-propylhexane-2-thiol
SMILESCCCC(C)(CCC)C(C)S
InChIInChI=1S/C10H22S/c1-5-7-10(4,8-6-2)9(3)11/h9,11H,5-8H2,1-4H3
InChIKeyOYPASHKDADAZBX-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 53.91
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

3-methyl-3-propylhexan-2-ol
CID 20501676
(3S)-3-ethyl-2,3-dimethylhexane
CID 158040075
(4S)-2,4-dimethyl-4-propan-2-ylheptane
CID 58432708
3,5-dimethyl-3-propylhexan-2-ol
CID 20501854
3-methyl-3-propyloctan-2-ol
CID 20501793
5,5-dimethyloctane-4-thiol
CID 175152485
4,4-dimethylheptane-3-thiol
CID 174721074
2,4-dimethyl-2-propylpentane-1,3-diol
CID 19375233
N,3-dimethyl-3-propan-2-ylhexan-1-amine
CID 130453352
4,4,6-trimethylnonane-5-thiol
CID 166952501
4,5-dimethyl-5-propylnonane;ethane
CID 144518109
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propylhexane-2-thiol?
The IUPAC name of 3-methyl-3-propylhexane-2-thiol (CID 123142515) is 3-methyl-3-propylhexane-2-thiol.
What is the SMILES notation for 3-methyl-3-propylhexane-2-thiol?
The canonical SMILES for 3-methyl-3-propylhexane-2-thiol is CCCC(C)(CCC)C(C)S.
What is the InChIKey of 3-methyl-3-propylhexane-2-thiol?
The InChIKey is OYPASHKDADAZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-5-7-10(4,8-6-2)9(3)11/h9,11H,5-8H2,1-4H3.
What are the key properties of 3-methyl-3-propylhexane-2-thiol?
3-methyl-3-propylhexane-2-thiol has a molecular weight of 174.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propylhexane-2-thiol is sourced from PubChem (CID 123142515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).