2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine

C18H28ClNS — CID 114792663

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine
SMILESCCCNC1CCCCCCC1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H28ClNS/c1-2-13-20-17-7-5-3-4-6-8-18(17)21-14-15-9-11-16(19)12-10-15/h9-12,17-18,20H,2-8,13-14H2,1H3
InChIKeyZBBHKPKEGYIPAC-UHFFFAOYSA-N
MW325.95 g/mol
LogP5.66
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine

2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine (PubChem CID 114792663) has the molecular formula C18H28ClNS and a molecular weight of 325.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine
PubChem CID114792663
Molecular FormulaC18H28ClNS
Molecular Weight325.95 g/mol
Exact Mass325.16
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine
SMILESCCCNC1CCCCCCC1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H28ClNS/c1-2-13-20-17-7-5-3-4-6-8-18(17)21-14-15-9-11-16(19)12-10-15/h9-12,17-18,20H,2-8,13-14H2,1H3
InChIKeyZBBHKPKEGYIPAC-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.95
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanyl-N-ethylcyclooctan-1-amine
CID 64620030
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 114792660
2-benzylsulfanyl-N-ethylcyclohexan-1-amine
CID 64621977
2-(furan-2-ylmethylsulfanyl)-N-propylcyclohexan-1-amine
CID 64610724
2-(4-chlorophenoxy)-N-propylcycloheptan-1-amine
CID 63501080
1-chloro-4-(cyclohexylsulfanylmethyl)benzene
CID 134896905
2-methylsulfanyl-N-propylcyclododecan-1-amine
CID 64628691
2-[(4-chlorophenyl)methoxy]-N-propylcyclopentan-1-amine
CID 65124598
2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64648677
2-(2-methylpropylsulfanyl)-N-propylcyclohexan-1-amine
CID 64611531
2-(2-methylbutylsulfanyl)-N-propylcycloheptan-1-amine
CID 107763648
2-cyclopentylsulfanyl-N-propylcyclooctan-1-amine
CID 64627611

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine (CID 114792663) is 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine is CCCNC1CCCCCCC1SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine?
The InChIKey is ZBBHKPKEGYIPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNS/c1-2-13-20-17-7-5-3-4-6-8-18(17)21-14-15-9-11-16(19)12-10-15/h9-12,17-18,20H,2-8,13-14H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine?
2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine has a molecular weight of 325.95 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-propylcyclooctan-1-amine is sourced from PubChem (CID 114792663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).