1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene

C21H34S — CID 163810201

IUPAC1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene
SMILESCCC/C=C(\C)CSCC(CC)CC1CCC1C1=C=CCC1
InChIInChI=1S/C21H34S/c1-4-6-9-17(3)15-22-16-18(5-2)14-20-12-13-21(20)19-10-7-8-11-19/h7,9,18,20-21H,4-6,8,11-16H2,1-3H3/b17-9+
InChIKeyNMOWZTVRTIEJJS-RQZCQDPDSA-N
MW318.57 g/mol
LogP6.78
Rot. Bonds10

About 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene

1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene (PubChem CID 163810201) has the molecular formula C21H34S and a molecular weight of 318.57 g/mol. Its IUPAC name is 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene.

Molecular Properties

Compound Name1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene
PubChem CID163810201
Molecular FormulaC21H34S
Molecular Weight318.57 g/mol
Exact Mass318.24
IUPAC Name1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene
SMILESCCC/C=C(\C)CSCC(CC)CC1CCC1C1=C=CCC1
InChIInChI=1S/C21H34S/c1-4-6-9-17(3)15-22-16-18(5-2)14-20-12-13-21(20)19-10-7-8-11-19/h7,9,18,20-21H,4-6,8,11-16H2,1-3H3/b17-9+
InChIKeyNMOWZTVRTIEJJS-RQZCQDPDSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
1-Butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 12627278
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
8-(3,7-Dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene
CID 14610171
3,7,11,15-Tetramethyl-1-methylsulfanylhexadec-2-ene
CID 53784267
1-Ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 54270450
3-Heptyl-4-(oct-2-enylsulfanylmethyl)thiolane
CID 57159900
5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene
CID 59671943
(E)-1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 59671986
3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
CID 70994697
1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene
CID 71052562
5-(3,7,11,15-Tetramethylhexadec-2-enylsulfanyl)cyclopenta-1,3-diene
CID 72354031

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene?
The IUPAC name of 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene (CID 163810201) is 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene.
What is the SMILES notation for 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene?
The canonical SMILES for 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene is CCC/C=C(\C)CSCC(CC)CC1CCC1C1=C=CCC1.
What is the InChIKey of 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene?
The InChIKey is NMOWZTVRTIEJJS-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H34S/c1-4-6-9-17(3)15-22-16-18(5-2)14-20-12-13-21(20)19-10-7-8-11-19/h7,9,18,20-21H,4-6,8,11-16H2,1-3H3/b17-9+.
What are the key properties of 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene?
1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene has a molecular weight of 318.57 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene is sourced from PubChem (CID 163810201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).