1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene

C17H28S — CID 70648240

IUPAC1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene
SMILESCC(C)[C@H](C)C1CCC(SC2=CC=CCC2)CC1
InChIInChI=1S/C17H28S/c1-13(2)14(3)15-9-11-17(12-10-15)18-16-7-5-4-6-8-16/h4-5,7,13-15,17H,6,8-12H2,1-3H3/t14-,15?,17?/m0/s1
InChIKeyRXMYFTGNNCTPQQ-UQPPLGOBSA-N
MW264.48 g/mol
LogP5.80
Rot. Bonds4

About 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene

1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene (PubChem CID 70648240) has the molecular formula C17H28S and a molecular weight of 264.48 g/mol. Its IUPAC name is 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene
PubChem CID70648240
Molecular FormulaC17H28S
Molecular Weight264.48 g/mol
Exact Mass264.19
IUPAC Name1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene
SMILESCC(C)[C@H](C)C1CCC(SC2=CC=CCC2)CC1
InChIInChI=1S/C17H28S/c1-13(2)14(3)15-9-11-17(12-10-15)18-16-7-5-4-6-8-16/h4-5,7,13-15,17H,6,8-12H2,1-3H3/t14-,15?,17?/m0/s1
InChIKeyRXMYFTGNNCTPQQ-UQPPLGOBSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene
CID 139333219
4-Ethyl-6-methyl-hexahydrodibenzothiophene
CID 129688281
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
2-cyclohexyl-2H-thiopyran
CID 12427627
5-(2-Butylsulfanylethyl)bicyclo[2.2.2]oct-2-ene
CID 20649977
5-(3-Butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
CID 20649978
6-[4-(4-methylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-thiopyran
CID 21363207
1,2,4a,6,7,7a,11a,11b-Octahydrobenzo[d][1]benzothiepine
CID 53712380
3-Cyclohex-2-en-1-ylthiane
CID 54372815
5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene
CID 54418888
3-cyclohexyl-2H-thiopyran
CID 70400761

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene (CID 70648240) is 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene is CC(C)[C@H](C)C1CCC(SC2=CC=CCC2)CC1.
What is the InChIKey of 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene?
The InChIKey is RXMYFTGNNCTPQQ-UQPPLGOBSA-N. The full InChI is InChI=1S/C17H28S/c1-13(2)14(3)15-9-11-17(12-10-15)18-16-7-5-4-6-8-16/h4-5,7,13-15,17H,6,8-12H2,1-3H3/t14-,15?,17?/m0/s1.
What are the key properties of 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene?
1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene has a molecular weight of 264.48 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 70648240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).