N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C18H27NOS — CID 79899295

IUPACN-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(CCc1ccccc1)NC1CCOC2(CCSC2)C1
InChIInChI=1S/C18H27NOS/c1-15(7-8-16-5-3-2-4-6-16)19-17-9-11-20-18(13-17)10-12-21-14-18/h2-6,15,17,19H,7-14H2,1H3
InChIKeyCRSOPLBMJBSZMH-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.65
Rot. Bonds5

About N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 79899295) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID79899295
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(CCc1ccccc1)NC1CCOC2(CCSC2)C1
InChIInChI=1S/C18H27NOS/c1-15(7-8-16-5-3-2-4-6-16)19-17-9-11-20-18(13-17)10-12-21-14-18/h2-6,15,17,19H,7-14H2,1H3
InChIKeyCRSOPLBMJBSZMH-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-N-(4-phenylbutan-2-yl)oxan-4-amine
CID 83035848
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-phenylpropan-1-ol
CID 79913037
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-(1-ethoxypropan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895529
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butanamide
CID 113349009
N-(4-phenylbutan-2-yl)oxolan-3-amine
CID 63331840
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895810
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 79899295) is N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is CC(CCc1ccccc1)NC1CCOC2(CCSC2)C1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is CRSOPLBMJBSZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-15(7-8-16-5-3-2-4-6-16)19-17-9-11-20-18(13-17)10-12-21-14-18/h2-6,15,17,19H,7-14H2,1H3.
What are the key properties of N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 305.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79899295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).