4-propan-2-ylhex-5-ene-2-thiol

C9H18S — CID 91489035

IUPAC4-propan-2-ylhex-5-ene-2-thiol
SMILESC=CC(CC(C)S)C(C)C
InChIInChI=1S/C9H18S/c1-5-9(7(2)3)6-8(4)10/h5,7-10H,1,6H2,2-4H3
InChIKeySZKNHYFWFZXNEW-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.15
Rot. Bonds4

About 4-propan-2-ylhex-5-ene-2-thiol

4-propan-2-ylhex-5-ene-2-thiol (PubChem CID 91489035) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 4-propan-2-ylhex-5-ene-2-thiol.

Molecular Properties

Compound Name4-propan-2-ylhex-5-ene-2-thiol
PubChem CID91489035
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name4-propan-2-ylhex-5-ene-2-thiol
SMILESC=CC(CC(C)S)C(C)C
InChIInChI=1S/C9H18S/c1-5-9(7(2)3)6-8(4)10/h5,7-10H,1,6H2,2-4H3
InChIKeySZKNHYFWFZXNEW-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.15
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 4-propan-2-ylhex-5-ene-2-thiol?
The IUPAC name of 4-propan-2-ylhex-5-ene-2-thiol (CID 91489035) is 4-propan-2-ylhex-5-ene-2-thiol.
What is the SMILES notation for 4-propan-2-ylhex-5-ene-2-thiol?
The canonical SMILES for 4-propan-2-ylhex-5-ene-2-thiol is C=CC(CC(C)S)C(C)C.
What is the InChIKey of 4-propan-2-ylhex-5-ene-2-thiol?
The InChIKey is SZKNHYFWFZXNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-5-9(7(2)3)6-8(4)10/h5,7-10H,1,6H2,2-4H3.
What are the key properties of 4-propan-2-ylhex-5-ene-2-thiol?
4-propan-2-ylhex-5-ene-2-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylhex-5-ene-2-thiol is sourced from PubChem (CID 91489035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).