1-(3-chloro-4-methylphenyl)sulfanyladamantane

C17H21ClS — CID 164675709

IUPAC1-(3-chloro-4-methylphenyl)sulfanyladamantane
SMILESCc1ccc(SC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C17H21ClS/c1-11-2-3-15(7-16(11)18)19-17-8-12-4-13(9-17)6-14(5-12)10-17/h2-3,7,12-14H,4-6,8-10H2,1H3
InChIKeyHJFAKUJHRAIREL-UHFFFAOYSA-N
MW292.87 g/mol
LogP5.71
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)sulfanyladamantane

1-(3-chloro-4-methylphenyl)sulfanyladamantane (PubChem CID 164675709) has the molecular formula C17H21ClS and a molecular weight of 292.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfanyladamantane.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfanyladamantane
PubChem CID164675709
Molecular FormulaC17H21ClS
Molecular Weight292.87 g/mol
Exact Mass292.11
IUPAC Name1-(3-chloro-4-methylphenyl)sulfanyladamantane
SMILESCc1ccc(SC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C17H21ClS/c1-11-2-3-15(7-16(11)18)19-17-8-12-4-13(9-17)6-14(5-12)10-17/h2-3,7,12-14H,4-6,8-10H2,1H3
InChIKeyHJFAKUJHRAIREL-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.87
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)sulfanyladamantane?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfanyladamantane (CID 164675709) is 1-(3-chloro-4-methylphenyl)sulfanyladamantane.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfanyladamantane?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfanyladamantane is Cc1ccc(SC23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfanyladamantane?
The InChIKey is HJFAKUJHRAIREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClS/c1-11-2-3-15(7-16(11)18)19-17-8-12-4-13(9-17)6-14(5-12)10-17/h2-3,7,12-14H,4-6,8-10H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfanyladamantane?
1-(3-chloro-4-methylphenyl)sulfanyladamantane has a molecular weight of 292.87 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfanyladamantane is sourced from PubChem (CID 164675709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).