1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene

C10H17ClS — CID 144523026

IUPAC1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CSCCCl
InChIInChI=1S/C7H10.C3H7ClS/c1-4-6-7(3)5-2;1-5-3-2-4/h4-6H,1-2H2,3H3;2-3H2,1H3/b7-6-;
InChIKeyZGDVHKKDPFZJPH-NAFXZHHSSA-N
MW204.77 g/mol
LogP3.89
Rot. Bonds4

About 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene

1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 144523026) has the molecular formula C10H17ClS and a molecular weight of 204.77 g/mol. Its IUPAC name is 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID144523026
Molecular FormulaC10H17ClS
Molecular Weight204.77 g/mol
Exact Mass204.07
IUPAC Name1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CSCCCl
InChIInChI=1S/C7H10.C3H7ClS/c1-4-6-7(3)5-2;1-5-3-2-4/h4-6H,1-2H2,3H3;2-3H2,1H3/b7-6-;
InChIKeyZGDVHKKDPFZJPH-NAFXZHHSSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485
(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
CID 134377480
ethane;(3Z)-3-methyl-5-methylsulfanylpenta-1,3-diene
CID 143043745
(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane
CID 143260700
(1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 143959185
(3Z)-2-chloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene;ethane
CID 144115205
(3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene
CID 155150546
(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene
CID 167105480
5-[(E)-3-chloroprop-2-enyl]-2H-thiopyran
CID 173374374
(2E,4E)-1-chloro-5-propylsulfanylhepta-2,4-diene
CID 173930482
(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene
CID 143260701
(3Z)-2-chloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
CID 144115206

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene (CID 144523026) is 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.CSCCCl.
What is the InChIKey of 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is ZGDVHKKDPFZJPH-NAFXZHHSSA-N. The full InChI is InChI=1S/C7H10.C3H7ClS/c1-4-6-7(3)5-2;1-5-3-2-4/h4-6H,1-2H2,3H3;2-3H2,1H3/b7-6-;.
What are the key properties of 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene?
1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 204.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 144523026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).