N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine

C15H21NS2 — CID 131929126

IUPACN-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine
SMILESc1ccc2c(c1)CCCC2NC1CSCCSC1
InChIInChI=1S/C15H21NS2/c1-2-6-14-12(4-1)5-3-7-15(14)16-13-10-17-8-9-18-11-13/h1-2,4,6,13,15-16H,3,5,7-11H2
InChIKeyVJXPPBFSAYMRNI-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.50
Rot. Bonds2

About N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine (PubChem CID 131929126) has the molecular formula C15H21NS2 and a molecular weight of 279.47 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine
PubChem CID131929126
Molecular FormulaC15H21NS2
Molecular Weight279.47 g/mol
Exact Mass279.11
IUPAC NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine
SMILESc1ccc2c(c1)CCCC2NC1CSCCSC1
InChIInChI=1S/C15H21NS2/c1-2-6-14-12(4-1)5-3-7-15(14)16-13-10-17-8-9-18-11-13/h1-2,4,6,13,15-16H,3,5,7-11H2
InChIKeyVJXPPBFSAYMRNI-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43080330
N-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43095434
N-cyclohexyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43094582
N-cyclopent-3-en-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 115695313
N-(1,2,3,4-tetrahydronaphthalen-1-yl)oxolan-3-amine
CID 63331677
N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64731805
N-(3,3,5,5-tetramethylcyclohexyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115998636
N-(4-propan-2-ylcycloheptyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65087328
1-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)piperidin-2-one
CID 64654083
N-methyliodanuidyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 166139472
(1S)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 158216876
N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 4650012

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine?
The IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine (CID 131929126) is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine.
What is the SMILES notation for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine?
The canonical SMILES for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine is c1ccc2c(c1)CCCC2NC1CSCCSC1.
What is the InChIKey of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine?
The InChIKey is VJXPPBFSAYMRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS2/c1-2-6-14-12(4-1)5-3-7-15(14)16-13-10-17-8-9-18-11-13/h1-2,4,6,13,15-16H,3,5,7-11H2.
What are the key properties of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine?
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine has a molecular weight of 279.47 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine is sourced from PubChem (CID 131929126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).