1-cyclohexylsulfanylphenanthrene

C20H20S — CID 155025819

IUPAC1-cyclohexylsulfanylphenanthrene
SMILESc1ccc2c(c1)ccc1c(SC3CCCCC3)cccc12
InChIInChI=1S/C20H20S/c1-2-8-16(9-3-1)21-20-12-6-11-18-17-10-5-4-7-15(17)13-14-19(18)20/h4-7,10-14,16H,1-3,8-9H2
InChIKeyBMSMOQXYULVTRJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP6.42
Rot. Bonds2

About 1-cyclohexylsulfanylphenanthrene

1-cyclohexylsulfanylphenanthrene (PubChem CID 155025819) has the molecular formula C20H20S and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-cyclohexylsulfanylphenanthrene.

Molecular Properties

Compound Name1-cyclohexylsulfanylphenanthrene
PubChem CID155025819
Molecular FormulaC20H20S
Molecular Weight292.45 g/mol
Exact Mass292.13
IUPAC Name1-cyclohexylsulfanylphenanthrene
SMILESc1ccc2c(c1)ccc1c(SC3CCCCC3)cccc12
InChIInChI=1S/C20H20S/c1-2-8-16(9-3-1)21-20-12-6-11-18-17-10-5-4-7-15(17)13-14-19(18)20/h4-7,10-14,16H,1-3,8-9H2
InChIKeyBMSMOQXYULVTRJ-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)sulfanylcyclooctane
CID 122214849
1-phenylsulfanylphenanthrene
CID 172559592
chrysene;iron
CID 157379031
2-cyclohexylsulfanyl-1-naphthalen-1-ylethanol
CID 65139691
7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid
CID 151999185
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
ethene;picene
CID 175286520
2-cyclopentylsulfanyl-1-naphthalen-1-ylethanamine
CID 64627941
4-naphthalen-1-ylsulfanylazetidin-2-one
CID 118526414
pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
CID 174715167
1-(2-cyclobutylsulfanylphenyl)propan-2-one
CID 84686139

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanylphenanthrene?
The IUPAC name of 1-cyclohexylsulfanylphenanthrene (CID 155025819) is 1-cyclohexylsulfanylphenanthrene.
What is the SMILES notation for 1-cyclohexylsulfanylphenanthrene?
The canonical SMILES for 1-cyclohexylsulfanylphenanthrene is c1ccc2c(c1)ccc1c(SC3CCCCC3)cccc12.
What is the InChIKey of 1-cyclohexylsulfanylphenanthrene?
The InChIKey is BMSMOQXYULVTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S/c1-2-8-16(9-3-1)21-20-12-6-11-18-17-10-5-4-7-15(17)13-14-19(18)20/h4-7,10-14,16H,1-3,8-9H2.
What are the key properties of 1-cyclohexylsulfanylphenanthrene?
1-cyclohexylsulfanylphenanthrene has a molecular weight of 292.45 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanylphenanthrene is sourced from PubChem (CID 155025819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).