(E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol

C10H20S2 — CID 89297252

IUPAC(E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol
SMILESCC/C=C(/CSC)C(C)CCS
InChIInChI=1S/C10H20S2/c1-4-5-10(8-12-3)9(2)6-7-11/h5,9,11H,4,6-8H2,1-3H3/b10-5-
InChIKeyUKMLGMGXHVURHM-YHYXMXQVSA-N
MW204.40 g/mol
LogP3.64
Rot. Bonds6

About (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol

(E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol (PubChem CID 89297252) has the molecular formula C10H20S2 and a molecular weight of 204.40 g/mol. Its IUPAC name is (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol.

Molecular Properties

Compound Name(E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol
PubChem CID89297252
Molecular FormulaC10H20S2
Molecular Weight204.40 g/mol
Exact Mass204.10
IUPAC Name(E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol
SMILESCC/C=C(/CSC)C(C)CCS
InChIInChI=1S/C10H20S2/c1-4-5-10(8-12-3)9(2)6-7-11/h5,9,11H,4,6-8H2,1-3H3/b10-5-
InChIKeyUKMLGMGXHVURHM-YHYXMXQVSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol?
The IUPAC name of (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol (CID 89297252) is (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol.
What is the SMILES notation for (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol?
The canonical SMILES for (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol is CC/C=C(/CSC)C(C)CCS.
What is the InChIKey of (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol?
The InChIKey is UKMLGMGXHVURHM-YHYXMXQVSA-N. The full InChI is InChI=1S/C10H20S2/c1-4-5-10(8-12-3)9(2)6-7-11/h5,9,11H,4,6-8H2,1-3H3/b10-5-.
What are the key properties of (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol?
(E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol has a molecular weight of 204.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol is sourced from PubChem (CID 89297252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).