[1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine

C16H22ClNOS — CID 117496547

IUPAC[1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine
SMILESNCC1(c2ccc(OC3CSC3)c(Cl)c2)CCCCC1
InChIInChI=1S/C16H22ClNOS/c17-14-8-12(16(11-18)6-2-1-3-7-16)4-5-15(14)19-13-9-20-10-13/h4-5,8,13H,1-3,6-7,9-11,18H2
InChIKeyKHMONGKSKFTFQJ-UHFFFAOYSA-N
MW311.88 g/mol
LogP3.99
Rot. Bonds4

About [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine

[1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine (PubChem CID 117496547) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine
PubChem CID117496547
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name[1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine
SMILESNCC1(c2ccc(OC3CSC3)c(Cl)c2)CCCCC1
InChIInChI=1S/C16H22ClNOS/c17-14-8-12(16(11-18)6-2-1-3-7-16)4-5-15(14)19-13-9-20-10-13/h4-5,8,13H,1-3,6-7,9-11,18H2
InChIKeyKHMONGKSKFTFQJ-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-chloro-4-methoxyphenyl)cyclohexyl]methanamine
CID 82499570
[1-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]cyclopropyl]methanamine
CID 117420817
[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]methanamine
CID 117452536
[1-(3-chloro-4-ethoxyphenyl)cyclopentyl]methanamine
CID 82499574
[1-[2-(thietan-3-yloxy)phenyl]cyclopentyl]methanamine
CID 117413855
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine
CID 117494593
[1-(3-chloro-4-methylphenyl)cyclohexyl]methanamine
CID 83824553
[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]methanamine
CID 117488616
[1-[4-(thiolan-3-yloxy)phenyl]cyclohexyl]methanamine
CID 117470986
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine
CID 117452868
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117430121
[1-(4-chlorophenyl)cycloheptyl]methanamine
CID 28937852

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine?
The IUPAC name of [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine (CID 117496547) is [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine.
What is the SMILES notation for [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine?
The canonical SMILES for [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine is NCC1(c2ccc(OC3CSC3)c(Cl)c2)CCCCC1.
What is the InChIKey of [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine?
The InChIKey is KHMONGKSKFTFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c17-14-8-12(16(11-18)6-2-1-3-7-16)4-5-15(14)19-13-9-20-10-13/h4-5,8,13H,1-3,6-7,9-11,18H2.
What are the key properties of [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine?
[1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine has a molecular weight of 311.88 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine is sourced from PubChem (CID 117496547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).