(E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol

C9H18S2 — CID 107766542

IUPAC(E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol
SMILESCC(C)CCSC/C=C/CS
InChIInChI=1S/C9H18S2/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyNZAKBNILDRCOPL-ONEGZZNKSA-N
MW190.38 g/mol
LogP3.25
Rot. Bonds6

About (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol

(E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol (PubChem CID 107766542) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol
PubChem CID107766542
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name(E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol
SMILESCC(C)CCSC/C=C/CS
InChIInChI=1S/C9H18S2/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyNZAKBNILDRCOPL-ONEGZZNKSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol (CID 107766542) is (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol is CC(C)CCSC/C=C/CS.
What is the InChIKey of (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol?
The InChIKey is NZAKBNILDRCOPL-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18S2/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9-10H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol?
(E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol has a molecular weight of 190.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylbutylsulfanyl)but-2-ene-1-thiol is sourced from PubChem (CID 107766542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).