(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene

C10H19ClS — CID 134933378

IUPAC(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene
SMILESCCCCS/C(=C/Cl)C(C)(C)C
InChIInChI=1S/C10H19ClS/c1-5-6-7-12-9(8-11)10(2,3)4/h8H,5-7H2,1-4H3/b9-8+
InChIKeyYFDOBDLJNTUMBS-CMDGGOBGSA-N
MW206.78 g/mol
LogP4.65
Rot. Bonds4

About (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene

(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene (PubChem CID 134933378) has the molecular formula C10H19ClS and a molecular weight of 206.78 g/mol. Its IUPAC name is (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene.

Molecular Properties

Compound Name(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene
PubChem CID134933378
Molecular FormulaC10H19ClS
Molecular Weight206.78 g/mol
Exact Mass206.09
IUPAC Name(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene
SMILESCCCCS/C(=C/Cl)C(C)(C)C
InChIInChI=1S/C10H19ClS/c1-5-6-7-12-9(8-11)10(2,3)4/h8H,5-7H2,1-4H3/b9-8+
InChIKeyYFDOBDLJNTUMBS-CMDGGOBGSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.78
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

S-butyl 2,2-dimethylpropanethioate
CID 12634487
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane
CID 13181015
1-prop-1-en-2-ylsulfanylbutane
CID 88558402
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
2-butylsulfanylhex-2-ene
CID 71441650
1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol
CID 134893867
lithium 1-(2-chloro-1-fluoroethenyl)sulfanylbutane
CID 71388065
2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid
CID 171782264
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 58338919
CID 159121999
CID 159121999
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559

Frequently Asked Questions

What is the IUPAC name of (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene?
The IUPAC name of (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene (CID 134933378) is (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene.
What is the SMILES notation for (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene?
The canonical SMILES for (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene is CCCCS/C(=C/Cl)C(C)(C)C.
What is the InChIKey of (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene?
The InChIKey is YFDOBDLJNTUMBS-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H19ClS/c1-5-6-7-12-9(8-11)10(2,3)4/h8H,5-7H2,1-4H3/b9-8+.
What are the key properties of (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene?
(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene has a molecular weight of 206.78 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene is sourced from PubChem (CID 134933378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).