(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene

C8H13ClS — CID 134920888

IUPAC(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
SMILESC=C/C=C(/Cl)SCCCC
InChIInChI=1S/C8H13ClS/c1-3-5-7-10-8(9)6-4-2/h4,6H,2-3,5,7H2,1H3/b8-6-
InChIKeyNBTLHODUSKKPPZ-VURMDHGXSA-N
MW176.71 g/mol
LogP3.79
Rot. Bonds5

About (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene

(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene (PubChem CID 134920888) has the molecular formula C8H13ClS and a molecular weight of 176.71 g/mol. Its IUPAC name is (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
PubChem CID134920888
Molecular FormulaC8H13ClS
Molecular Weight176.71 g/mol
Exact Mass176.04
IUPAC Name(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
SMILESC=C/C=C(/Cl)SCCCC
InChIInChI=1S/C8H13ClS/c1-3-5-7-10-8(9)6-4-2/h4,6H,2-3,5,7H2,1H3/b8-6-
InChIKeyNBTLHODUSKKPPZ-VURMDHGXSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.71
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Buta-1,3-dien-2-ylsulfanylbutane
CID 123926268
(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene
CID 134921058
(Z)-1,2-dichloro-1-prop-2-enylsulfanylprop-1-ene
CID 134988514
1-Methyl-1-propylthiophene
CID 69946663
1-Buta-1,3-dienylsulfanylbutane
CID 73186256
(1E)-1-chloro-1-ethylsulfanylbuta-1,3-diene
CID 88272030
1-Propylsulfanylbuta-1,3-diene
CID 91020303
2-Chloro-5-propylsulfanylhexa-2,4-diene
CID 123251342
6-Chloro-3-propylsulfanylhepta-1,3,5-triene
CID 123414853
(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene
CID 139323996
1-Butyl-1-chlorothiophene
CID 140091525
1-Chloro-1-propylthiophene
CID 140091541

Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene?
The IUPAC name of (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene (CID 134920888) is (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene.
What is the SMILES notation for (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene?
The canonical SMILES for (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene is C=C/C=C(/Cl)SCCCC.
What is the InChIKey of (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene?
The InChIKey is NBTLHODUSKKPPZ-VURMDHGXSA-N. The full InChI is InChI=1S/C8H13ClS/c1-3-5-7-10-8(9)6-4-2/h4,6H,2-3,5,7H2,1H3/b8-6-.
What are the key properties of (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene?
(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene has a molecular weight of 176.71 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene is sourced from PubChem (CID 134920888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).