1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine

C14H20ClNOS — CID 117460477

IUPAC1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CCCSC2)c(Cl)c1
InChIInChI=1S/C14H20ClNOS/c1-10(16)7-11-4-5-14(13(15)8-11)17-12-3-2-6-18-9-12/h4-5,8,10,12H,2-3,6-7,9,16H2,1H3
InChIKeyZOHGOPNFEHYUTN-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.50
Rot. Bonds4

About 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine

1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine (PubChem CID 117460477) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
PubChem CID117460477
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CCCSC2)c(Cl)c1
InChIInChI=1S/C14H20ClNOS/c1-10(16)7-11-4-5-14(13(15)8-11)17-12-3-2-6-18-9-12/h4-5,8,10,12H,2-3,6-7,9,16H2,1H3
InChIKeyZOHGOPNFEHYUTN-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
CID 115005752
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
CID 117460479
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-2-amine
CID 117422381
1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
CID 117460472
1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine
CID 65164688
1-[1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117479613
O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
2-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117434756
O-[2-[4-methoxy-3-(thian-3-yloxy)phenyl]ethyl]hydroxylamine
CID 117455774
2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine (CID 117460477) is 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine is CC(N)Cc1ccc(OC2CCCSC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine?
The InChIKey is ZOHGOPNFEHYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-10(16)7-11-4-5-14(13(15)8-11)17-12-3-2-6-18-9-12/h4-5,8,10,12H,2-3,6-7,9,16H2,1H3.
What are the key properties of 1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine?
1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine has a molecular weight of 285.84 g/mol, XLogP of 3.50, 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-(thian-3-yloxy)phenyl]propan-2-amine is sourced from PubChem (CID 117460477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).