3-methyl-3-prop-1-en-2-ylhexane-2-thiol

C10H20S — CID 146591722

IUPAC3-methyl-3-prop-1-en-2-ylhexane-2-thiol
SMILESC=C(C)C(C)(CCC)C(C)S
InChIInChI=1S/C10H20S/c1-6-7-10(5,8(2)3)9(4)11/h9,11H,2,6-7H2,1,3-5H3
InChIKeyIOIGQECLBTXXNB-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.69
Rot. Bonds4

About 3-methyl-3-prop-1-en-2-ylhexane-2-thiol

3-methyl-3-prop-1-en-2-ylhexane-2-thiol (PubChem CID 146591722) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 3-methyl-3-prop-1-en-2-ylhexane-2-thiol.

Molecular Properties

Compound Name3-methyl-3-prop-1-en-2-ylhexane-2-thiol
PubChem CID146591722
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name3-methyl-3-prop-1-en-2-ylhexane-2-thiol
SMILESC=C(C)C(C)(CCC)C(C)S
InChIInChI=1S/C10H20S/c1-6-7-10(5,8(2)3)9(4)11/h9,11H,2,6-7H2,1,3-5H3
InChIKeyIOIGQECLBTXXNB-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-prop-1-en-2-ylhexane-2-thiol?
The IUPAC name of 3-methyl-3-prop-1-en-2-ylhexane-2-thiol (CID 146591722) is 3-methyl-3-prop-1-en-2-ylhexane-2-thiol.
What is the SMILES notation for 3-methyl-3-prop-1-en-2-ylhexane-2-thiol?
The canonical SMILES for 3-methyl-3-prop-1-en-2-ylhexane-2-thiol is C=C(C)C(C)(CCC)C(C)S.
What is the InChIKey of 3-methyl-3-prop-1-en-2-ylhexane-2-thiol?
The InChIKey is IOIGQECLBTXXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-6-7-10(5,8(2)3)9(4)11/h9,11H,2,6-7H2,1,3-5H3.
What are the key properties of 3-methyl-3-prop-1-en-2-ylhexane-2-thiol?
3-methyl-3-prop-1-en-2-ylhexane-2-thiol has a molecular weight of 172.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-prop-1-en-2-ylhexane-2-thiol is sourced from PubChem (CID 146591722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).