methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene

C20H32S — CID 172568185

IUPACmethanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
SMILESCC12CCCCC1=CCC1C2CCC23CC2CCC13.CS
InChIInChI=1S/C19H28.CH4S/c1-18-10-3-2-4-13(18)5-7-15-16(18)9-11-19-12-14(19)6-8-17(15)19;1-2/h5,14-17H,2-4,6-12H2,1H3;2H,1H3
InChIKeyIKXQZUUVCMJYSB-UHFFFAOYSA-N
MW304.54 g/mol
LogP5.89
Rot. Bonds

About methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene

methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene (PubChem CID 172568185) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene.

Molecular Properties

Compound Namemethanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
PubChem CID172568185
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Namemethanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
SMILESCC12CCCCC1=CCC1C2CCC23CC2CCC13.CS
InChIInChI=1S/C19H28.CH4S/c1-18-10-3-2-4-13(18)5-7-15-16(18)9-11-19-12-14(19)6-8-17(15)19;1-2/h5,14-17H,2-4,6-12H2,1H3;2H,1H3
InChIKeyIKXQZUUVCMJYSB-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol
CID 154396941
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252
8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
CID 143187513
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91569208
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580

Frequently Asked Questions

What is the IUPAC name of methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
The IUPAC name of methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene (CID 172568185) is methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene.
What is the SMILES notation for methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
The canonical SMILES for methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene is CC12CCCCC1=CCC1C2CCC23CC2CCC13.CS.
What is the InChIKey of methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
The InChIKey is IKXQZUUVCMJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28.CH4S/c1-18-10-3-2-4-13(18)5-7-15-16(18)9-11-19-12-14(19)6-8-17(15)19;1-2/h5,14-17H,2-4,6-12H2,1H3;2H,1H3.
What are the key properties of methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene?
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene has a molecular weight of 304.54 g/mol, XLogP of 5.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene is sourced from PubChem (CID 172568185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).