ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene

C12H22S — CID 177240171

IUPACethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCC.CCCSCC1=CCCC=C1
InChIInChI=1S/C10H16S.C2H6/c1-2-8-11-9-10-6-4-3-5-7-10;1-2/h4,6-7H,2-3,5,8-9H2,1H3;1-2H3
InChIKeyQPYAZCJCIVDVMP-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.43
Rot. Bonds4

About ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene

ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 177240171) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID177240171
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Nameethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCC.CCCSCC1=CCCC=C1
InChIInChI=1S/C10H16S.C2H6/c1-2-8-11-9-10-6-4-3-5-7-10;1-2/h4,6-7H,2-3,5,8-9H2,1H3;1-2H3
InChIKeyQPYAZCJCIVDVMP-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.43
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

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CID 143424026
S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
CID 166895563
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
2-cyclohexa-1,5-dien-1-ylethanethiol
CID 143709620
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
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CID 170005983

Frequently Asked Questions

What is the IUPAC name of ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene (CID 177240171) is ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene is CC.CCCSCC1=CCCC=C1.
What is the InChIKey of ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is QPYAZCJCIVDVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S.C2H6/c1-2-8-11-9-10-6-4-3-5-7-10;1-2/h4,6-7H,2-3,5,8-9H2,1H3;1-2H3.
What are the key properties of ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 198.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 177240171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).