(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol

C13H18ClNOS — CID 99844326

IUPAC(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(CNC[C@@]2(O)CCSC2)cc1Cl
InChIInChI=1S/C13H18ClNOS/c1-10-2-3-11(6-12(10)14)7-15-8-13(16)4-5-17-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3/t13-/m0/s1
InChIKeyYKEDZGNXISMFIY-ZDUSSCGKSA-N
MW271.81 g/mol
LogP2.61
Rot. Bonds4

About (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol

(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 99844326) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
PubChem CID99844326
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(CNC[C@@]2(O)CCSC2)cc1Cl
InChIInChI=1S/C13H18ClNOS/c1-10-2-3-11(6-12(10)14)7-15-8-13(16)4-5-17-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3/t13-/m0/s1
InChIKeyYKEDZGNXISMFIY-ZDUSSCGKSA-N
XLogP2.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol with MolForge

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Related Compounds

3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 106816883
3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629750
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 106816884
1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106816959
[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopentyl]methanol
CID 106817015
2-[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 99839662
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
CID 111436680
3-[[(3-methylfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629674
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol (CID 99844326) is (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol is Cc1ccc(CNC[C@@]2(O)CCSC2)cc1Cl.
What is the InChIKey of (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is YKEDZGNXISMFIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10-2-3-11(6-12(10)14)7-15-8-13(16)4-5-17-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 271.81 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 99844326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).