chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane

C12H21ClS — CID 130182667

IUPACchloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane
SMILESC=C/C=C\C(=C/C)C(C)(C)S(C)(C)Cl
InChIInChI=1S/C12H21ClS/c1-7-9-10-11(8-2)12(3,4)14(5,6)13/h7-10H,1H2,2-6H3/b10-9-,11-8+
InChIKeyDWJRURWKJLUBGX-LMMFKTOUSA-N
MW232.82 g/mol
LogP4.67
Rot. Bonds4

About chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane

chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane (PubChem CID 130182667) has the molecular formula C12H21ClS and a molecular weight of 232.82 g/mol. Its IUPAC name is chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Namechloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane
PubChem CID130182667
Molecular FormulaC12H21ClS
Molecular Weight232.82 g/mol
Exact Mass232.11
IUPAC Namechloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane
SMILESC=C/C=C\C(=C/C)C(C)(C)S(C)(C)Cl
InChIInChI=1S/C12H21ClS/c1-7-9-10-11(8-2)12(3,4)14(5,6)13/h7-10H,1H2,2-6H3/b10-9-,11-8+
InChIKeyDWJRURWKJLUBGX-LMMFKTOUSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
CID 126516765
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
2,6-Bis-t-butylthiepin
CID 129719197
Butyl furfuryl sulfide
CID 528325
Furfuryl pentyl sulfide
CID 528329
Isobutyl furfuryl sulfide
CID 528331
(3E)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 21034835
(3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene
CID 21351132
(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 58597093
6-(2-methylpropyl)-5-propan-2-yl-2H-thiopyran
CID 59139246
(3Z)-2-methyl-5-methylsulfanylhexa-1,3,5-triene
CID 59256888
3,4,5-trimethyl-2-(2-methylcyclopenta-2,4-dien-1-ylidene)-3H-thiophene
CID 67251212

Frequently Asked Questions

What is the IUPAC name of chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane?
The IUPAC name of chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane (CID 130182667) is chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane.
What is the SMILES notation for chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane?
The canonical SMILES for chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane is C=C/C=C\C(=C/C)C(C)(C)S(C)(C)Cl.
What is the InChIKey of chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane?
The InChIKey is DWJRURWKJLUBGX-LMMFKTOUSA-N. The full InChI is InChI=1S/C12H21ClS/c1-7-9-10-11(8-2)12(3,4)14(5,6)13/h7-10H,1H2,2-6H3/b10-9-,11-8+.
What are the key properties of chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane?
chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane has a molecular weight of 232.82 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 130182667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).