1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene

C14H17ClS — CID 129096900

IUPAC1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene
SMILESC/C=C\C(=C/C)SCc1c(C)cccc1Cl
InChIInChI=1S/C14H17ClS/c1-4-7-12(5-2)16-10-13-11(3)8-6-9-14(13)15/h4-9H,10H2,1-3H3/b7-4-,12-5+
InChIKeyAQZIMVFSIKPOJM-FKBQNAHWSA-N
MW252.81 g/mol
LogP5.36
Rot. Bonds4

About 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene

1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene (PubChem CID 129096900) has the molecular formula C14H17ClS and a molecular weight of 252.81 g/mol. Its IUPAC name is 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene
PubChem CID129096900
Molecular FormulaC14H17ClS
Molecular Weight252.81 g/mol
Exact Mass252.07
IUPAC Name1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene
SMILESC/C=C\C(=C/C)SCc1c(C)cccc1Cl
InChIInChI=1S/C14H17ClS/c1-4-7-12(5-2)16-10-13-11(3)8-6-9-14(13)15/h4-9H,10H2,1-3H3/b7-4-,12-5+
InChIKeyAQZIMVFSIKPOJM-FKBQNAHWSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.81
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(ethylsulfanylmethyl)-3-methylbenzene
CID 142244239
2-(2-chloro-6-methylphenyl)ethanamine
CID 84731855
[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]azanium
CID 3733113
(Z)-1-(2-chloro-6-methylphenyl)-N-methylbut-2-en-1-imine;ethane
CID 143567465
CID 140826953
CID 140826953
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
CID 118259234
(2-chloro-6-methylphenyl)methanesulfonamide
CID 86163288
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582
1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene
CID 144613405
3-(2-chloro-6-methylphenyl)propanoic acid
CID 84733648
2-chloro-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 70611022
2-(2-chloro-6-methylphenyl)acetonitrile
CID 54246120

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene?
The IUPAC name of 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene (CID 129096900) is 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene.
What is the SMILES notation for 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene?
The canonical SMILES for 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene is C/C=C\C(=C/C)SCc1c(C)cccc1Cl.
What is the InChIKey of 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene?
The InChIKey is AQZIMVFSIKPOJM-FKBQNAHWSA-N. The full InChI is InChI=1S/C14H17ClS/c1-4-7-12(5-2)16-10-13-11(3)8-6-9-14(13)15/h4-9H,10H2,1-3H3/b7-4-,12-5+.
What are the key properties of 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene?
1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene has a molecular weight of 252.81 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylmethyl]-3-methylbenzene is sourced from PubChem (CID 129096900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).