N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine

C16H31NO2S2 — CID 80627783

IUPACN-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCCC(S(C)(=O)=O)C1)C1CCCCS1
InChIInChI=1S/C16H31NO2S2/c1-3-10-17-16(15-9-4-5-11-20-15)13-7-6-8-14(12-13)21(2,18)19/h13-17H,3-12H2,1-2H3
InChIKeyNGCQSCDLRJORGS-UHFFFAOYSA-N
MW333.56 g/mol
LogP3.24
Rot. Bonds6

About N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine

N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine (PubChem CID 80627783) has the molecular formula C16H31NO2S2 and a molecular weight of 333.56 g/mol. Its IUPAC name is N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine
PubChem CID80627783
Molecular FormulaC16H31NO2S2
Molecular Weight333.56 g/mol
Exact Mass333.18
IUPAC NameN-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCCC(S(C)(=O)=O)C1)C1CCCCS1
InChIInChI=1S/C16H31NO2S2/c1-3-10-17-16(15-9-4-5-11-20-15)13-7-6-8-14(12-13)21(2,18)19/h13-17H,3-12H2,1-2H3
InChIKeyNGCQSCDLRJORGS-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-methylsulfonylcyclohexyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103987433
[cyclopentyl-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105204403
3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine
CID 103028585
N-ethyl-2-methyl-1-(3-methylsulfonylcyclohexyl)pentan-1-amine
CID 105014334
2-cyclopropyl-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 105014208
2-cycloheptyl-N-methyl-1-(3-methylsulfonylcyclohexyl)ethanamine
CID 105014178
N-[(5-chlorofuran-2-yl)-(3-methylsulfonylcyclohexyl)methyl]propan-1-amine
CID 106692659
N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-propylpentan-1-amine
CID 105014322
N-[2-bicyclo[2.2.1]heptanyl(thiolan-2-yl)methyl]propan-1-amine
CID 114245961
N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80626644
[2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethyl]hydrazine
CID 105324224
1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
CID 103455003

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine (CID 80627783) is N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine is CCCNC(C1CCCC(S(C)(=O)=O)C1)C1CCCCS1.
What is the InChIKey of N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine?
The InChIKey is NGCQSCDLRJORGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S2/c1-3-10-17-16(15-9-4-5-11-20-15)13-7-6-8-14(12-13)21(2,18)19/h13-17H,3-12H2,1-2H3.
What are the key properties of N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine?
N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine has a molecular weight of 333.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80627783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).